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Information card for entry 2019099
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| Coordinates | 2019099.cif |
|---|---|
| Structure factors | 2019099.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{[(4-Carboxy-3-hydroxyphenyl)iminiumyl]methyl}phenolate |
|---|---|
| Formula | C14 H11 N O4 |
| Calculated formula | C14 H11 N O4 |
| SMILES | O=C1C=CC=C/C1=C\Nc1ccc(c(c1)O)C(=O)O |
| Title of publication | The zwitterionic structure of 2-hydroxy-4-[(2-hydroxybenzylidene)amino]benzoic acid |
| Authors of publication | Júnior, Anderson A. B. C.; De Carvalho, Gustavo S. G.; Marques, Lippy F.; Corrêa, Charlane C.; Da Silva, Adilson D.; Machado, Flávia C. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | 934 - 936 |
| a | 3.8393 ± 0.0001 Å |
| b | 18.3309 ± 0.0004 Å |
| c | 16.4738 ± 0.0004 Å |
| α | 90° |
| β | 96.212 ± 0.002° |
| γ | 90° |
| Cell volume | 1152.58 ± 0.05 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.1034 |
| Weighted residual factors for all reflections included in the refinement | 0.1118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180859 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/90. |
2019099.cif 2019099.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019099.cif 2019099.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2019099.cif 2019099.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2019099.cif 2019099.hkl |
| 88286 | 2013-09-04 | cif/ Adding structures of 2019099 via cif-deposit CGI script. |
2019099.cif |
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Users of the data should acknowledge the original authors of the
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